2019/06: From left to right: Yali, Ilaria, David, Spyridon, Cameron, Fabian, Alberto, Antonio, Xiuyuan and Samantha.

Principal Investigator

Alberto is a motivated computational materials scientist with interest in dynamic processes on surfaces, especially those that are relevant in heterogeneous catalysis. His research is based on computer simulation linking materials composition and atomic structure to the reactivity of relevance to chemistry and sustainable industry. His background and skills, especially his research record on nanoparticles and heterogeneous catalysis, have given him special insight into the dynamic activity of the interfaces and their effect on structure stabilities, which are crucial for conducting a smart design of materials and catalysts. His research, hence, aims to improve the energy efficiency and sustainability of chemical process driven by a deep understanding of the structure-activity-stability relationship.


Mazharul M. Islam (Rana)

Over the past few years, Mazharul’s research interest has covered a wide variety of areas addressing global climate change and the scarce of energy scientific aspects, including various materials for green energy applications, heterogeneous catalysis technologies and corrosion protection. His current research project involves computational modelling of waste reduction, a part of the National Interdisciplinary Centre for Circular Chemical Economy (NIC3E), funded by EPSRC.--- 2021/--

PhD Students

Max Quayle

Max completed his BSc in Chemistry at the University of Liverpool in 2018. As an undergraduate, he worked as a demonstrator as part of an outreach programme for disadvantaged high school students in his second and third years and was awarded the Liverpool International College Excellence Scholarship. After graduating, Max returned home to the Isle of Man, where he received a job offer to work in Japan as a teacher in 2020. However, after the COVID-19 pandemic, he decided to return to academia and was invited into the Roldan Group as an MPhil student in 2021, under the joint supervision of Dr Roldan and Prof Marc Pera-Titus. Currently, Max is working towards his PhD thesis on the role of DFT in green heterogeneous catalysis.--- 2021/--

Alexandre Boucher

Alex was awarded an MSc from the National Graduate School of Chemistry of Montpellier (ENSCM) in 2020. He joined Roldan Group in October 2020 to work on a PhD project funded by the company Johnson Matthey. The research aims at developing new computational methods for the development of supported Pd-based catalysts by combining quantum chemistry with state-of-the-art machine-learning processes.--- 2020/--

Jack Warren

Jack has been studying in Cardiff since 2015, where he completed both his BSc and MSc in Chemistry and Catalysis respectfully. These courses allowed him to complete projects computationally modelling the removal of Sr from contaminated water and the formation of methane ice hydrates in the presence of SiO2 sediments. Now for his PhD, Jack is working on the modelling of BN-doped nanographene as a potential material for 2D-molecular recognition in collaboration with the Bonifazi supramolecular group in Vienna.--- 2019/--